Details of the Drug

General Information of Drug (ID: DMT9FJZ)

• Drug Name: AGROCLAVINE
• Synonyms: Agroclavine; 8,9-Didehydro-6,8-dimethylergoline; 548-42-5; UNII-A8SW57GO7T; (-)-agroclavine; CCRIS 2099; Ergoline, 8,9-didehydro-6,8-dimethyl-; EINECS 208-947-3; (5R,10R)-agroclavine; NSC 93132; 6,8-Dimethyl-8,9-didehydroergoline; AGROCLAVIN; BRN 0024966; A8SW57GO7T; CHEMBL449081; CHEBI:2519; Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-; NSC93132; (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline; agroclavine-1; Lopac-A-206; AC1L2JXJ; Biomol-NT_000066; Lopac0_000128; MLS001216424; cid_73484

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 238.33
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C16H18N2
  IUPAC Name: (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
  Canonical SMILES: CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
  InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
  InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
• Cross-matching ID:
  PubChem CID: 73484
  ChEBI ID: CHEBI:2519
  CAS Number: 548-42-5
  TTD ID: D03CEZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] Ergolines as selective 5-HT1 agonists. J Med Chem. 1988 Aug;31(8):1512-9.